From owner-chemistry@ccl.net Mon Jun 24 01:02:01 2013 From: "Bin Sun sunbinxod++gmail.com" To: CCL Subject: CCL:G: Optical Rotation Calculation Using GIAOs by Gaussian09 Message-Id: <-48846-130623210932-22229-DPaXH9MIEG7pNEV28c+ujA_-_server.ccl.net> X-Original-From: Bin Sun Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 24 Jun 2013 09:09:27 +0800 MIME-Version: 1.0 Sent to CCL by: Bin Sun [sunbinxod*_*gmail.com] Hi All, I want to calculation the optical rotation of a molecule by Gaussian 09 to confirm its absolute conformation. In most optical rotation calculations, TDDFT(time-dependent Density Functional Theory) and GIAOs(gauge-invariant atomic orbitals) are used. In my calculation, I would like to use B3LYP/6-311G* method, but I have no idea about how to specify the GIAOs key-word in the route section of the input file . Could anyone tell me what should the Route Section specifically be in the Gaussian 09 input file ? Any help would be appreciated . From owner-chemistry@ccl.net Mon Jun 24 03:54:00 2013 From: "John Keller jwkeller~~alaska.edu" To: CCL Subject: CCL:G: Optical Rotation Calculation Using GIAOs by Gaussian09 Message-Id: <-48847-130624021513-2988-J+nfq/vOWC9qpbSXXB8DZA!=!server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=047d7bd76ec478f37404dfe055c1 Date: Sun, 23 Jun 2013 22:15:06 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller~!~alaska.edu] --047d7bd76ec478f37404dfe055c1 Content-Type: text/plain; charset=ISO-8859-1 Hello Bin Sun, Check the Polar keyword page at http://www.gaussian.com/g_tech/g_ur/g09help.htm. Basically you use polar=optrot in the route card. The other details and options are described on that page, too. Best, John Keller University of Alaska Fairbanks On Sun, Jun 23, 2013 at 5:09 PM, Bin Sun sunbinxod++gmail.com < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: Bin Sun [sunbinxod*_*gmail.com] > Hi All, > I want to calculation the optical rotation of a molecule by Gaussian > 09 to confirm its absolute conformation. In most optical rotation > calculations, TDDFT(time-dependent Density Functional Theory) and > GIAOs(gauge-invariant atomic orbitals) are used. In my calculation, I > would like to use B3LYP/6-311G* method, but I have no idea about how > to specify the GIAOs key-word in the route section of the input file > . Could anyone tell me what should the Route Section specifically be > in the Gaussian 09 input file ? > > > Any help would be appreciated .> > > --047d7bd76ec478f37404dfe055c1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Bin Sun,
Check the Pola= r keyword page at=A0 http://www.gaussian.com/g_tech/g_ur/g09help.htm.=A0 Basically you= use polar=3Doptrot in the route card. The other details and options are de= scribed on that page, too.
Best,
John Keller
University of Alaska Fairbanks


On= Sun, Jun 23, 2013 at 5:09 PM, Bin Sun sunbinxod++gmail.com <owner-chemistry^ccl.net> wrote:

Sent to CCL by: Bin Sun [sunbinxod*_*gmail.com]
Hi All,
I want to calculation the optical rotation of a molecule by Gaussian
09 to confirm its absolute conformation. In most optical rotation
calculations, TDDFT(time-dependent Density Functional Theory) and
GIAOs(gauge-invariant =A0atomic orbitals) are used. In my calculation, I would like to use B3LYP/6-311G* method, but I have no idea about how
to specify the GIAOs key-word in the route section of the input file
. Could anyone tell me what should the Route Section specifically be
in the Gaussian 09 input file ?


=A0Any help would be appreciated .



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